logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBLOCK-ZINC00052212

 MMsINC code: MMs00489624
Type: Neutral
Formula: C11H10ClN3OS
SMILES:   Clc1ccccc1CSC1=NC(=O)C(=NN1)C
InChI:   InChI=1/C11H10ClN3OS/c1-7-10(16)13-11(15-14-7)17-6-8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H,13,15,16)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=50.4132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.74 g/mol  logS: -4.48946  SlogP: 2.7013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582391  Sterimol/B1: 3.53865  Sterimol/B2: 3.64632  Sterimol/B3: 4.26135
  Sterimol/B4: 4.73084  Sterimol/L: 15.5028 
 
 Surface and Volume Properties
  Accessible surface: 467.768  Positive charged surface: 231.226  Negative charged surface: 236.542  Volume: 228.125
  Hydrophobic surface: 314.014  Hydrophilic surface: 153.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.